9613365
  -OEChem-05211307422D

 47 48  0     0  0  0  0  0  0999 V2000
    3.7320   -6.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9613365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBUAAABrAShmAIzDoBQBACoAiLyKAKCCAAgIAQIiABmDLgNJqKEsR+COCDkwBEKqheQ0PAO4BADEAAYgADAIAYgADEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-[amino-(4-methoxyphenyl)methylene]amino] 2-(4-bromo-2,3,5-trimethyl-phenoxy)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromo-2,3,5-trimethylphenoxy)acetic acid [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] ester

> <PUBCHEM_IUPAC_NAME>
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-2,3,5-trimethylphenoxy)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-[azanyl-(4-methoxyphenyl)methylidene]amino] 2-(4-bromanyl-2,3,5-trimethyl-phenoxy)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromo-2,3,5-trimethyl-phenoxy)acetic acid [(Z)-[amino-(4-methoxyphenyl)methylene]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21BrN2O4/c1-11-9-16(12(2)13(3)18(11)20)25-10-17(23)26-22-19(21)14-5-7-15(24-4)8-6-14/h5-9H,10H2,1-4H3,(H2,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RFWVLZJOPRSIMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
420.068469

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
421.28504

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1Br)C)C)OCC(=O)ON=C(C2=CC=C(C=C2)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1Br)C)C)OCC(=O)O/N=C(/C2=CC=C(C=C2)OC)\N

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.068469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
11  13  8
18  20  8
18  21  8
20  24  8
21  25  8
22  24  8
22  25  8
8  10  8
8  9  8
9  12  8

$$$$